N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide

C24H31N3O4S — CID 45488252

IUPACN-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide
SMILESC=CCC(=O)NC1CCN(CC(O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C24H31N3O4S/c1-2-9-24(29)25-21-14-15-26(17-21)18-22(28)19-27(16-20-10-5-3-6-11-20)32(30,31)23-12-7-4-8-13-23/h2-8,10-13,21-22,28H,1,9,14-19H2,(H,25,29)
InChIKeyMPIPSUANCZTOSU-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.01
Rot. Bonds11

About N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide

N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide (PubChem CID 45488252) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide.

Molecular Properties

Compound NameN-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide
PubChem CID45488252
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide
SMILESC=CCC(=O)NC1CCN(CC(O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C24H31N3O4S/c1-2-9-24(29)25-21-14-15-26(17-21)18-22(28)19-27(16-20-10-5-3-6-11-20)32(30,31)23-12-7-4-8-13-23/h2-8,10-13,21-22,28H,1,9,14-19H2,(H,25,29)
InChIKeyMPIPSUANCZTOSU-UHFFFAOYSA-N
XLogP2.01
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide?
The IUPAC name of N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide (CID 45488252) is N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide.
What is the SMILES notation for N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide?
The canonical SMILES for N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide is C=CCC(=O)NC1CCN(CC(O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide?
The InChIKey is MPIPSUANCZTOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-2-9-24(29)25-21-14-15-26(17-21)18-22(28)19-27(16-20-10-5-3-6-11-20)32(30,31)23-12-7-4-8-13-23/h2-8,10-13,21-22,28H,1,9,14-19H2,(H,25,29).
What are the key properties of N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide?
N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide has a molecular weight of 457.60 g/mol, XLogP of 2.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[benzenesulfonyl(benzyl)amino]-2-hydroxypropyl]pyrrolidin-3-yl]but-3-enamide is sourced from PubChem (CID 45488252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).